1-[(6-methylpyridin-2-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 531725
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H27N5/c1-18-7-5-10-20(25-18)17-28-13-15-29(16-14-28)24-21-11-6-12-22(21)26-23(27-24)19-8-3-2-4-9-19/h2-5,7-10H,6,11-17H2,1H3
• InChIKey: RCIPFHBSFQNXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4534655
• LogD (pH = 7.4): 4.7251897
• Log P: 4.785166
• 摩尔折射率: 127.908 cm^3
• 极化性: 45.085487 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.07
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4